benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate

C19H30N2O2 — CID 59049648

IUPACbenzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
SMILESCCC(C)(C)NCN1CCCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O2/c1-4-19(2,3)20-15-21-13-9-8-12-17(21)18(22)23-14-16-10-6-5-7-11-16/h5-7,10-11,17,20H,4,8-9,12-15H2,1-3H3/t17-/m0/s1
InChIKeyAVJSWAWYLXSECS-KRWDZBQOSA-N
MW318.46 g/mol
LogP3.32
Rot. Bonds7

About benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate

benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate (PubChem CID 59049648) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
PubChem CID59049648
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Namebenzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
SMILESCCC(C)(C)NCN1CCCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O2/c1-4-19(2,3)20-15-21-13-9-8-12-17(21)18(22)23-14-16-10-6-5-7-11-16/h5-7,10-11,17,20H,4,8-9,12-15H2,1-3H3/t17-/m0/s1
InChIKeyAVJSWAWYLXSECS-KRWDZBQOSA-N
XLogP3.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
CID 159940810
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
benzyl 1-[2-(ethylcarbamoylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 56804335
benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
CID 101460182
benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate
CID 10061025
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
ethyl 1-(phenylmethoxyamino)piperidine-2-carboxylate
CID 171060032

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate (CID 59049648) is benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate is CCC(C)(C)NCN1CCCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate?
The InChIKey is AVJSWAWYLXSECS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-4-19(2,3)20-15-21-13-9-8-12-17(21)18(22)23-14-16-10-6-5-7-11-16/h5-7,10-11,17,20H,4,8-9,12-15H2,1-3H3/t17-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate?
benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 59049648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).